Structure sensitivity in CO oxidation by a single Au atom supported on ceria

Journal of Physical Chemistry C

Volumn 117, Issue 15, 2013, Pages 7721-7726

  Song, Weiyu ^a   Hensen, Emiel J M ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC CYCLES; CO OXIDATION; DFT CALCULATION; FACILE FORMATION; OXIDATION STATE; POSITIVELY CHARGED; STRUCTURE SENSITIVITY; SUPPORTED GOLD;

CARBON DIOXIDE; DENSITY FUNCTIONAL THEORY; OXIDATION;

ATOMS;

EID: 84876539930     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp400977m     Document Type: Article

References (35)

1. Haruta, M.; Kobayashi, T.; Sano, H.; Yamada, N. Novel Gold Catalysts for the Oxidation of Carbon Monoxide at Temperature far below 0 C Chem. Lett. 1987, 2, 405
2. 4 J. Catal. 1989, 115, 301
3. Flytzani-Stephanopoulous, M.; Gates, B. C. Atomically Dispersed Supported Metal Catalysts Annu. Rev. Chem. Biomol. Eng. 2012, 3, 545-574
4. 2 J. Am. Chem. Soc. 2005, 127, 3286-3287
5. 2-δ during CO Oxidation J. Am. Chem. Soc. 2011, 133, 12952-12955
6. Yoshida, H.; Kuwauchi, Y.; Jinschek, J. R.; Sun, K.; Tanaka, S.; Kohyama, M.; Shimada, S.; Haruta, M.; Takeda, S. Visualizing Gas Molecules Interacting with Supported Nanoparticulate Catalysts at Reaction Conditions Science 2012, 335, 317-319
7. + Adatoms J. Am. Chem. Soc. 2009, 131, 10473-10483
8. 2-Supported Au Nanocluster J. Am. Chem. Soc. 2012, 134, 1560-1570
9. Zhang, C. J.; Michaelides, A.; King, D. A.; Jenkins, S. J. Structure of Gold Atoms on Stoichiometric and Defective Ceria Surfaces J. Chem. Phys. 2008, 129, 194708
10. 2{111}: O Vacancy versus Ce Vacancy J. Phys. Chem. C 2009, 113, 6411-6417
11. 2 and Supported Au Nanoparticles J. Phys. Chem. Lett. 2012, 3, 2194-2199
12. Vayssilov, G. N.; Lykhach, Y.; Migani, A.; Staudt, T.; Petrova, G. P.; Tsud, N.; Skála, T.; Bruix, A.; Illas, F.; Prince, K. C. Support Nanostructure Boosts Oxygen Transfer to Catalytically Active Platinum Nanoparticles Nat. Mater. 2011, 10, 310-315
13. 2 Nanocrystals with Well-Defined Surface Planes J. Catal. 2011, 285, 61-73
14. 2 Catalysts for the Water-Gas Shift Reaction Angew. Chem., Int. Ed. 2006, 47, 2884-2887
15. 2(111) and (110) Surfaces Phys. Chem. Phys. Chem. 2012, 14, 16573-16580
16. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
17. Kresse, G.; Furthmuller, J. Efficiency of ab-initio Total Energy Calculation for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
18. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for ab initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
19. http://cms.mpi.univie.ac.at/vasp.
20. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B 1998, 57, 1505-1509
21. Blöchl, P. E. Projector Augmented Wave-Method Phys. Rev. B 1994, 50, 17953-17979
22. Kresse, G.; Jouber, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
23. Bengone, O.; Alouani, M.; Blöchl, P.; Hugel, J. Implementation of the Projector Augmented-Wave LDA+U Method: Application to the Electronic Structure of NiO Phys. Rev. B 2000, 62, 16392-16401
24. Fabris, S.; de Gironcoli, S.; Baroni, S.; Vicario, G.; Balducci, G. Reply to Comment on "Taming Multiple Valency with Density Functionals: A Case Study of Defective Ceria" Phys. Rev. B 2005, 72, 237102
25. Cococcioni, M.; de Gironcoli, S. Linear Responce Approch to the Calculation of the Effective Interaction Parameters in LDA+U Method Phys. Rev. B 2005, 71, 035105
26. Castleton, C. W.; Kullgren, J.; Hermansson, K. Tuning LDA+U for Electron Localization and Structure at Oxygen Vacancies in Ceria J. Chem. Phys. 2007, 127, 244704
27. Da Silva, J.; Ganduglia-Pirovano, M.; Sauer, J.; Bayer, V.; Kresse, G. Hybrid Functionals Applied to Rare-Earth Oxides: The Example of Ceria Phys. Rev. B 2005, 75, 045121
28. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904
29. 2(110) Phys. Chem. Chem. Phys. 2012, 14, 1923-1933
30. 3+ upon Adsorption of Metal Atoms at the Ceria (110) Surface J. Chem. Phys. 2012, 136, 134703
31. 2 Increases the Activity of Au for CO Oxidation by Two Orders of Magnitude Angew. Chem., Int. Ed. 2004, 43, 2538-2540
32. Weststrate, C. J.; Westerstrom, R.; Lundgren, E.; Mikkelsen, A.; Andersen, J. N.; Resta, A. Influence of Oxygen Vacancies on the Properties of Ceria-Supported Gold J. Phys. Chem. C 2009, 113, 724-728
33. Henkelman, G.; Arnaldsson, A.; Jonsson, H. A Fast and Robust Algorithm for Bader Decomposition of Charge Density Comput. Mater. Sci. 2006, 36, 354-360
34. Tang, W.; Sanville, E.; Henkelman, G. A Grid-Based Bader Analysis Algorithm without Lattice Bias J. Phys.: Condens. Matter 2009, 21, 084204
35. Zhang, C. J.; Michaelides, A.; King, D. A.; Jenkins, S. J. Positive Charge States and Possible Polymorphism of Gold Nanoclusters on Reduced Ceria J. Am. Chem. Soc. 2010, 132, 2175-2182